1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone

C21H25F3N8OS — CID 58333750

IUPAC1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N[C@H]3CCN(C(C)=O)C3)nc2s1
InChIInChI=1S/C21H25F3N8OS/c1-3-4-14-9-15-17(31-7-8-32-16(11-31)28-29-19(32)21(22,23)24)26-20(27-18(15)34-14)25-13-5-6-30(10-13)12(2)33/h9,13H,3-8,10-11H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyLTJZXRDZOXGMEN-ZDUSSCGKSA-N
MW494.55 g/mol
LogP3.31
Rot. Bonds5

About 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 58333750) has the molecular formula C21H25F3N8OS and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
PubChem CID58333750
Molecular FormulaC21H25F3N8OS
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N[C@H]3CCN(C(C)=O)C3)nc2s1
InChIInChI=1S/C21H25F3N8OS/c1-3-4-14-9-15-17(31-7-8-32-16(11-31)28-29-19(32)21(22,23)24)26-20(27-18(15)34-14)25-13-5-6-30(10-13)12(2)33/h9,13H,3-8,10-11H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyLTJZXRDZOXGMEN-ZDUSSCGKSA-N
XLogP3.31
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone (CID 58333750) is 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N[C@H]3CCN(C(C)=O)C3)nc2s1.
What is the InChIKey of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is LTJZXRDZOXGMEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F3N8OS/c1-3-4-14-9-15-17(31-7-8-32-16(11-31)28-29-19(32)21(22,23)24)26-20(27-18(15)34-14)25-13-5-6-30(10-13)12(2)33/h9,13H,3-8,10-11H2,1-2H3,(H,25,26,27)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 494.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58333750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).